4-[1-hydroxy-2-({[2-hydroxy-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenyl]methyl}[6-(4-phenylbutoxy)hexyl]amino)ethyl]-2-(hydroxymethyl)phenol

• ChemBase ID: 177685
• Molecular Formular: C50H72N2O7
• Molecular Mass: 813.11588
• Monoisotopic Mass: 812.53395265
• SMILES: c1c(c(ccc1C(CN(CCCCCCOCCCCc1ccccc1)Cc1c(cc(cc1)C(CNCCCCCCOCCCCc1ccccc1)O)O)O)O)CO
• Canonical SMILES: OCc1cc(ccc1O)C(CN(Cc1ccc(cc1O)C(CNCCCCCCOCCCCc1ccccc1)O)CCCCCCOCCCCc1ccccc1)O
• InChI: InChI=1S/C50H72N2O7/c53-40-46-35-43(27-28-47(46)54)50(57)39-52(30-14-2-4-16-32-59-34-18-12-24-42-21-9-6-10-22-42)38-45-26-25-44(36-48(45)55)49(56)37-51-29-13-1-3-15-31-58-33-17-11-23-41-19-7-5-8-20-41/h5-10,19-22,25-28,35-36,49-51,53-57H,1-4,11-18,23-24,29-34,37-40H2
• InChIKey: DJQSLAMRWZOBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-hydroxy-2-({[2-hydroxy-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenyl]methyl}[6-(4-phenylbutoxy)hexyl]amino)ethyl]-2-(hydroxymethyl)phenol
• IUPAC Traditional name: 4-[1-hydroxy-2-({[2-hydroxy-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenyl]methyl}[6-(4-phenylbutoxy)hexyl]amino)ethyl]-2-(hydroxymethyl)phenol
• Synonyms: 1-[4-Hydroxy-3-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl][6-(4-phenylbutoxy)hexyl]amino]methyl]phenyl]2-[[6-(4-phenylbutoxy)hexyl]amino]ethanol; Salmeterol EP Impurity G; Salmeterol Dimer Impurity

Database IDs

• PubChem SID: 164233595
• PubChem CID: 71752151

CALCULATED PROPERTIES

• Acid pKa: 7.99261
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 2.7172844
• LogD (pH = 7.4): 5.1755967
• Log P: 7.406573
• Molar Refractivity: 241.8142 cm^3
• Polarizability: 94.34935 Å^3
• Polar Surface Area: 134.88 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - S090115

Salmeterol Dimer Impurity is an impurity of the β2-Adrenergic agonist Salmeterol (S090100).